ArticleJournal of traditional and complementary medicine2022
The dual role of phytochemicals on SARS-CoV-2 inhibition by targeting host and viral proteins.
Article in Journal of traditional and complementary medicine, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed, 31 citations in OpenAlex.
- Antiviral activity ofFrontiers in pharmacology · 2025Article
- Natural Compounds fromMedicinal chemistry (Shariqah (United Arab Emirates)) · 2025Article
- SAR, Molecular Docking and Molecular Dynamic Simulation of Natural Inhibitors against SARS-CoV-2 Mpro Spike Protein.Molecules (Basel, Switzerland) · 2024Article
- Computational exploration of the dual role of the phytochemical fortunellin: Antiviral activities against SARS-CoV-2 and immunomodulatory abilities against the host.Computers in biology and medicine · 2022Article
- Curcumin inhibits spike protein of new SARS-CoV-2 variant of concern (VOC) Omicron, an in silico study.Computers in biology and medicine · 2022Article
- Molecular modelling identification of phytocompounds from selected African botanicals as promising therapeutics against druggable human host cell targets of SARS-CoV-2.Journal of molecular graphics & modelling · 2022Article
- Chemistry of Protein-Phenolic Interactions Toward the Microbiota and Microbial Infections.Frontiers in nutrition · 2022Review
- Inhibition of the main protease of SARS-CoV-2 (MComputational and structural biotechnology journal · 2022Review
- Potential inhibitors of SARS-CoV-2 (COVID 19) spike protein of the delta and delta plus variant: In silico studies of medicinal plants of North-East India.Current research in pharmacology and drug discovery · 2021Article
- Evaluation of Withania somnifera based supplement for immunomodulatory and antiviral properties against viral infection.Journal of Ayurveda and integrative medicineArticle
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Authors and funding
7 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundThe severe acute respiratory syndrome-2019 has affected more than 190 million people around the world and caused severe crises throughout the globe. Due to rapid mutation in the viral genome, its became important to simultaneously improvise the host immunity while targeting viral proteins to reduce the severity of infection.
aimThe current computational work focuses on multi-level rigorous screening of 47 medicinal plant-based phytochemicals for discovering effective phytochemical inhibitors against the host and viral targets. EXPERIMENTAL PROCEDURE: A total of 586 phytochemicals were analyzed in detail based on their drug-likeness, pharmacological properties, and structure-based activity against the viral proteins (Spike glycoprotein, Papain-like protease, and Main protease) and host proteins (ACE2, Importin-subunit α-5, and β-1). Phytochemicals showing higher binding affinity with the dual capacity to target both the categories of proteins were further analyzed by profiling of their chemical reactivity using Density-Functional Theory (DFT) based quantum chemical methods. Finally, detailed molecular dynamics simulations were performed to analyze the interactions of the complexes. RESULTS AND
conclusionThe results revealed that the selected phytochemicals from
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